5-[1-(4-ethylphenyl)-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

• ChemBase ID: 186726
• Molecular Formular: C24H25N3O6
• Molecular Mass: 451.4718
• Monoisotopic Mass: 451.17433554
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccc(cc1)CC)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: CCc1ccc(cc1)n1c(=O)[nH]c(=O)c(c1[O-])C1[NH+](C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C24H25N3O6/c1-4-13-5-7-15(8-6-13)27-23(29)18(22(28)25-24(27)30)19-17-14(9-10-26(19)2)11-16-20(21(17)31-3)33-12-32-16/h5-8,11,19,29H,4,9-10,12H2,1-3H3,(H,25,28,30)
• InChIKey: AYVREQKEHNQJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-ethylphenyl)-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• IUPAC Traditional name: 5-[1-(4-ethylphenyl)-6-oxido-2,4-dioxo-3H-pyrimidin-5-yl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Database IDs

• PubChem SID: 164242636
• PubChem CID: 3828173

CALCULATED PROPERTIES

• Acid pKa: 7.6019535
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1546416
• LogD (pH = 7.4): 2.8334708
• Log P: 2.900826
• Molar Refractivity: 150.8126 cm^3
• Polarizability: 45.70887 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers/Diastereomers
• Classification: Derivatives & analogs of Natural Compounds